{"id":"https://openalex.org/W2946500699","doi":"https://doi.org/10.1103/physrevb.99.184105","title":"Anharmonic phonons and phase transitions in the vacancy-ordered double perovskite Cs2SnI6 from first-principles predictions","display_name":"Anharmonic phonons and phase transitions in the vacancy-ordered double perovskite Cs2SnI6 from first-principles predictions","publication_year":2019,"publication_date":"2019-05-15","ids":{"openalex":"https://openalex.org/W2946500699","doi":"https://doi.org/10.1103/physrevb.99.184105","mag":"2946500699"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.99.184105","doi":"https://doi.org/10.1103/physrevb.99.184105","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.99.184105","pdf_url":null,"source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001358258","display_name":"Un-Gi Jong","orcid":"https://orcid.org/0000-0003-4654-2449","observed_orcids":["https://orcid.org/0000-0003-4654-2449"]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Un-Gi Jong","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078061033","display_name":"Chol\u2010Jun Yu","orcid":"https://orcid.org/0000-0001-9523-4325","observed_orcids":["https://orcid.org/0000-0001-9523-4325"]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Chol-Jun Yu","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040850137","display_name":"Yun-Hyok Kye","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Yun-Hyok Kye","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012639233","display_name":"Song\u2010Hyok Choe","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Song-Hyok Choe","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050688802","display_name":"Jin-Song Kim","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Jin-Song Kim","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066048215","display_name":"Yong-Guk Choe","orcid":"https://orcid.org/0000-0002-5150-3180","observed_orcids":["https://orcid.org/0000-0002-5150-3180"]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Yong-Guk Choe","raw_affiliation_strings":["Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I90438679"],"apc_list":null,"apc_paid":null,"fwci":2.1671,"has_fulltext":false,"cited_by_count":60,"citation_normalized_percentile":{"value":0.87556323,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"99","issue":"18","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9042999744415283,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9042999744415283,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.04410000145435333,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.009999999776482582,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cs2sni6","display_name":"Cs2SnI6","score":0.9980000257492065},{"id":"https://openalex.org/keywords/double-perovskite","display_name":"double perovskite","score":0.8550000190734863},{"id":"https://openalex.org/keywords/vacancy-ordering","display_name":"vacancy ordering","score":0.7519999742507935},{"id":"https://openalex.org/keywords/anharmonic-phonons","display_name":"anharmonic phonons","score":0.968999981880188},{"id":"https://openalex.org/keywords/phase-transitions","display_name":"phase transitions","score":0.7459999918937683},{"id":"https://openalex.org/keywords/octahedral-tilt-angles","display_name":"octahedral tilt angles","score":0.9309999942779541},{"id":"https://openalex.org/keywords/double-well-potential","display_name":"double-well potential","score":0.7799999713897705},{"id":"https://openalex.org/keywords/structural-phase-transition","display_name":"structural phase transition","score":0.5509999990463257},{"id":"https://openalex.org/keywords/helmholtz-free-energy","display_name":"Helmholtz free energy","score":0.8479999899864197},{"id":"https://openalex.org/keywords/transition-temperature","display_name":"transition temperature","score":0.4909999966621399},{"id":"https://openalex.org/keywords/tin-based-perovskites","display_name":"tin-based perovskites","score":0.628000020980835},{"id":"https://openalex.org/keywords/photovoltaic-absorbers","display_name":"photovoltaic absorber materials","score":0.6650000214576721}],"concepts":[{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.7196524739265442},{"id":"https://openalex.org/C170751736","wikidata":"https://www.wikidata.org/wiki/Q503601","display_name":"Tetragonal crystal system","level":3,"score":0.6985417604446411},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.6701499223709106},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6376656293869019},{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.5388860702514648},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5083481669425964},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.4893884062767029},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.4406735301017761},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.42486122250556946},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.36861252784729004},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.29691481590270996},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.17821598052978516},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13201072812080383},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09665074944496155}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.99.184105","doi":"https://doi.org/10.1103/physrevb.99.184105","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.99.184105","pdf_url":null,"source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320324101","display_name":"State Committee of Science","ror":"https://ror.org/01ptpr676"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1480344782","https://openalex.org/W1840457551","https://openalex.org/W1984314980","https://openalex.org/W2016168218","https://openalex.org/W2018236719","https://openalex.org/W2023861251","https://openalex.org/W2042468043","https://openalex.org/W2058925810","https://openalex.org/W2066724964","https://openalex.org/W2086232699","https://openalex.org/W2086423991","https://openalex.org/W2095068975","https://openalex.org/W2104757784","https://openalex.org/W2257852035","https://openalex.org/W2295658443","https://openalex.org/W2321973456","https://openalex.org/W2325404974","https://openalex.org/W2385352553","https://openalex.org/W2409037280","https://openalex.org/W2418786479","https://openalex.org/W2419500421","https://openalex.org/W2514722401","https://openalex.org/W2571441656","https://openalex.org/W2595603767","https://openalex.org/W2597093851","https://openalex.org/W2617056257","https://openalex.org/W2740824197","https://openalex.org/W2749300023","https://openalex.org/W2750686361","https://openalex.org/W2774272306","https://openalex.org/W2784053521","https://openalex.org/W2789714093","https://openalex.org/W2793324229","https://openalex.org/W2804336337","https://openalex.org/W2891884927","https://openalex.org/W2964096819"],"related_works":["https://openalex.org/W3159247367","https://openalex.org/W4226164914","https://openalex.org/W4286498085","https://openalex.org/W2969096622","https://openalex.org/W4296545364","https://openalex.org/W4308147286","https://openalex.org/W7203743938","https://openalex.org/W4289340990","https://openalex.org/W2804336337","https://openalex.org/W4413118035"],"abstract_inverted_index":{"Tin-based":[0],"vacancy-ordered":[1],"double":[2],"perovskite":[3],"${\\mathrm{Cs}}_{2}{\\mathrm{SnI}}_{6}$":[4,37],"has":[5],"emerged":[6],"as":[7],"a":[8,31,82],"potential":[9],"candidate":[10],"for":[11,124,129],"nontoxic,":[12],"nonhygroscopic,":[13],"and":[14,44,126],"high":[15],"efficient":[16],"light":[17],"absorber":[18],"in":[19,36],"the":[20,60,78,93,98,116],"field":[21],"of":[22,33,81,92],"photovoltaics.":[23],"By":[24],"using":[25],"lattice-dynamics":[26],"calculations,":[27],"we":[28,108],"demonstrate":[29],"that":[30,97],"series":[32],"phase":[34,117],"transitions":[35],"from":[38],"cubic":[39],"($Fm\\overline{3}m$)":[40],"to":[41,45,76,114],"tetragonal":[42],"($P4/mnc$)":[43],"monoclinic":[46],"($P{2}_{1}/n$)":[47],"is":[48],"driven":[49],"by":[50],"anharmonic":[51,61,99],"phonon":[52,62,100],"modes,":[53,64],"associated":[54],"with":[55,69],"octahedral":[56],"tilting.":[57],"For":[58],"all":[59],"soft":[63],"double-well":[65],"potentials":[66],"are":[67,74,102,121],"found":[68],"different":[70],"well":[71],"depths,":[72],"which":[73,120],"used":[75],"estimate":[77],"hopping":[79],"rate":[80],"structural":[83],"transition":[84,118],"between":[85],"two":[86],"symmetry-breaking":[87],"local":[88],"minima.":[89],"Phonon":[90],"calculations":[91],"lower-symmetry":[94],"structures":[95],"reveal":[96],"modes":[101],"partly":[103],"or":[104],"fully":[105],"eliminated.":[106],"Furthermore,":[107],"calculate":[109],"Helmholtz":[110],"free":[111],"energy":[112],"difference":[113],"predict":[115],"temperatures,":[119],"44":[122],"K":[123,128],"monoclinic-tetragonal":[125],"137":[127],"tetragonal-cubic":[130],"transitions.":[131]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":5}],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2019-05-29T00:00:00"}
